[(2R,3S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-(2,2-dimethylpropanoyloxy)thiolan-2-yl]methyl 2,2-dimethylpropanoate

C19H28ClN3O5S — CID 10623236

IUPAC[(2R,3S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-(2,2-dimethylpropanoyloxy)thiolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1SC(n2cc(Cl)c(N)nc2=O)C[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C19H28ClN3O5S/c1-18(2,3)15(24)27-9-12-11(28-16(25)19(4,5)6)7-13(29-12)23-8-10(20)14(21)22-17(23)26/h8,11-13H,7,9H2,1-6H3,(H2,21,22,26)/t11-,12+,13?/m0/s1
InChIKeyUIBMUKJKQRUUGG-LAGVYOHYSA-N
MW445.97 g/mol
LogP3.03
Rot. Bonds4

About [(2R,3S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-(2,2-dimethylpropanoyloxy)thiolan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-(2,2-dimethylpropanoyloxy)thiolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10623236) has the molecular formula C19H28ClN3O5S and a molecular weight of 445.97 g/mol. Its IUPAC name is [(2R,3S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-(2,2-dimethylpropanoyloxy)thiolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-(2,2-dimethylpropanoyloxy)thiolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID10623236
Molecular FormulaC19H28ClN3O5S
Molecular Weight445.97 g/mol
Exact Mass445.14
IUPAC Name[(2R,3S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-(2,2-dimethylpropanoyloxy)thiolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1SC(n2cc(Cl)c(N)nc2=O)C[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C19H28ClN3O5S/c1-18(2,3)15(24)27-9-12-11(28-16(25)19(4,5)6)7-13(29-12)23-8-10(20)14(21)22-17(23)26/h8,11-13H,7,9H2,1-6H3,(H2,21,22,26)/t11-,12+,13?/m0/s1
InChIKeyUIBMUKJKQRUUGG-LAGVYOHYSA-N
XLogP3.03
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-(2,2-dimethylpropanoyloxy)thiolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-(2,2-dimethylpropanoyloxy)thiolan-2-yl]methyl 2,2-dimethylpropanoate (CID 10623236) is [(2R,3S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-(2,2-dimethylpropanoyloxy)thiolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-(2,2-dimethylpropanoyloxy)thiolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-(2,2-dimethylpropanoyloxy)thiolan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1SC(n2cc(Cl)c(N)nc2=O)C[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-(2,2-dimethylpropanoyloxy)thiolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is UIBMUKJKQRUUGG-LAGVYOHYSA-N. The full InChI is InChI=1S/C19H28ClN3O5S/c1-18(2,3)15(24)27-9-12-11(28-16(25)19(4,5)6)7-13(29-12)23-8-10(20)14(21)22-17(23)26/h8,11-13H,7,9H2,1-6H3,(H2,21,22,26)/t11-,12+,13?/m0/s1.
What are the key properties of [(2R,3S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-(2,2-dimethylpropanoyloxy)thiolan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-(2,2-dimethylpropanoyloxy)thiolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 445.97 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-(2,2-dimethylpropanoyloxy)thiolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10623236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).